(2R)-2-[[3-(hydroxymethyl)piperidine-1-carbonyl]amino]-3-methylbutanoic acid

C12H22N2O4 — CID 79010038

IUPAC(2R)-2-[[3-(hydroxymethyl)piperidine-1-carbonyl]amino]-3-methylbutanoic acid
SMILESCC(C)[C@@H](NC(=O)N1CCCC(CO)C1)C(=O)O
InChIInChI=1S/C12H22N2O4/c1-8(2)10(11(16)17)13-12(18)14-5-3-4-9(6-14)7-15/h8-10,15H,3-7H2,1-2H3,(H,13,18)(H,16,17)/t9?,10-/m1/s1
InChIKeyFYDSBGXCSHQNFE-QVDQXJPCSA-N
MW258.32 g/mol
LogP0.51
Rot. Bonds4

About (2R)-2-[[3-(hydroxymethyl)piperidine-1-carbonyl]amino]-3-methylbutanoic acid

(2R)-2-[[3-(hydroxymethyl)piperidine-1-carbonyl]amino]-3-methylbutanoic acid (PubChem CID 79010038) has the molecular formula C12H22N2O4 and a molecular weight of 258.32 g/mol. Its IUPAC name is (2R)-2-[[3-(hydroxymethyl)piperidine-1-carbonyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[[3-(hydroxymethyl)piperidine-1-carbonyl]amino]-3-methylbutanoic acid
PubChem CID79010038
Molecular FormulaC12H22N2O4
Molecular Weight258.32 g/mol
Exact Mass258.16
IUPAC Name(2R)-2-[[3-(hydroxymethyl)piperidine-1-carbonyl]amino]-3-methylbutanoic acid
SMILESCC(C)[C@@H](NC(=O)N1CCCC(CO)C1)C(=O)O
InChIInChI=1S/C12H22N2O4/c1-8(2)10(11(16)17)13-12(18)14-5-3-4-9(6-14)7-15/h8-10,15H,3-7H2,1-2H3,(H,13,18)(H,16,17)/t9?,10-/m1/s1
InChIKeyFYDSBGXCSHQNFE-QVDQXJPCSA-N
XLogP0.51
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 50.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (2R)-2-[[3-(hydroxymethyl)piperidine-1-carbonyl]amino]-3-methylbutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(hydroxymethyl)-N-(3-methylbutan-2-yl)piperidine-1-carboxamide
CID 110882593
(2R)-2-[[3-(hydroxymethyl)piperidine-1-carbonyl]amino]-3,3-dimethylbutanoic acid
CID 103927647
(2R)-4-hydroxy-2-[[3-(hydroxymethyl)piperidine-1-carbonyl]amino]butanoic acid
CID 107826333
(2S)-2-[[3-(methoxymethyl)pyrrolidine-1-carbonyl]amino]-3-methylbutanoic acid
CID 64597217
N-(4-cyclohexylbutan-2-yl)-3-(hydroxymethyl)piperidine-1-carboxamide
CID 111414506
3-hydroxy-2-[[3-(methylaminomethyl)piperidine-1-carbonyl]amino]butanoic acid
CID 61408514
(2S)-2-[(3-ethoxypiperidine-1-carbonyl)amino]-3-methylbutanoic acid
CID 54990167
(2R)-3-methyl-2-[(4-methylazepane-1-carbonyl)amino]butanoic acid
CID 79009778
(2S,3R)-2-[(3-aminopiperidine-1-carbonyl)amino]-3-hydroxybutanoic acid
CID 104965949
(2R)-2-(azocane-1-carbonylamino)-3-methylbutanoic acid
CID 79010449
N-[1-[3-(hydroxymethyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-methylbutanamide
CID 110900075
(3S)-N-[(2S)-4-ethylsulfanylbutan-2-yl]-3-(hydroxymethyl)piperidine-1-carboxamide
CID 95969414

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[3-(hydroxymethyl)piperidine-1-carbonyl]amino]-3-methylbutanoic acid?
The IUPAC name of (2R)-2-[[3-(hydroxymethyl)piperidine-1-carbonyl]amino]-3-methylbutanoic acid (CID 79010038) is (2R)-2-[[3-(hydroxymethyl)piperidine-1-carbonyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for (2R)-2-[[3-(hydroxymethyl)piperidine-1-carbonyl]amino]-3-methylbutanoic acid?
The canonical SMILES for (2R)-2-[[3-(hydroxymethyl)piperidine-1-carbonyl]amino]-3-methylbutanoic acid is CC(C)[C@@H](NC(=O)N1CCCC(CO)C1)C(=O)O.
What is the InChIKey of (2R)-2-[[3-(hydroxymethyl)piperidine-1-carbonyl]amino]-3-methylbutanoic acid?
The InChIKey is FYDSBGXCSHQNFE-QVDQXJPCSA-N. The full InChI is InChI=1S/C12H22N2O4/c1-8(2)10(11(16)17)13-12(18)14-5-3-4-9(6-14)7-15/h8-10,15H,3-7H2,1-2H3,(H,13,18)(H,16,17)/t9?,10-/m1/s1.
What are the key properties of (2R)-2-[[3-(hydroxymethyl)piperidine-1-carbonyl]amino]-3-methylbutanoic acid?
(2R)-2-[[3-(hydroxymethyl)piperidine-1-carbonyl]amino]-3-methylbutanoic acid has a molecular weight of 258.32 g/mol, XLogP of 0.51, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[3-(hydroxymethyl)piperidine-1-carbonyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 79010038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).